1-{1-[2-(dimethylamino)acetyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 600516
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(C(=O)CN(C)C)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C23H36N4O2/c1-25(2)18-22(28)26-15-11-21(12-16-26)27-14-6-9-20(17-27)23(29)24-13-10-19-7-4-3-5-8-19/h3-5,7-8,20-21H,6,9-18H2,1-2H3,(H,24,29)
• InChIKey: MOCUYHLCXYCBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(dimethylamino)acetyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[2-(dimethylamino)acetyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(N,N-dimethylglycyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.829678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.385113
• LogD (pH = 7.4): -1.4750811
• Log P: 0.9942543
• 摩尔折射率: 117.4538 cm^3
• 极化性: 45.648693 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.62
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7